1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

C15H12ClF3N2O2 — CID 2632843

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C15H12ClF3N2O2/c1-23-13-6-5-11(8-12(13)16)21-14(22)20-10-4-2-3-9(7-10)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyVJSJVQWZCKQZCL-UHFFFAOYSA-N
MW344.72 g/mol
LogP5.01
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2632843) has the molecular formula C15H12ClF3N2O2 and a molecular weight of 344.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2632843
Molecular FormulaC15H12ClF3N2O2
Molecular Weight344.72 g/mol
Exact Mass344.05
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C15H12ClF3N2O2/c1-23-13-6-5-11(8-12(13)16)21-14(22)20-10-4-2-3-9(7-10)15(17,18)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyVJSJVQWZCKQZCL-UHFFFAOYSA-N
XLogP5.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 7934876
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
N-(3-chloro-4-methoxyphenyl)-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1191704
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
N'-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108955403
1-[3-chloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50994967
1-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 69442962
4,5-dimethoxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10110546
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
1-(3-chloro-4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886279

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 2632843) is 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VJSJVQWZCKQZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O2/c1-23-13-6-5-11(8-12(13)16)21-14(22)20-10-4-2-3-9(7-10)15(17,18)19/h2-8H,1H3,(H2,20,21,22).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 344.72 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2632843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).